Yak'amide B

ID: ALA5285508

Max Phase: Preclinical

Molecular Formula: C82H143N15O18

Molecular Weight: 1627.13

Names and Identifiers

Canonical SMILES:  CC/C(C)=C(\NC(=O)[C@@H](NC(=O)CC(=O)[C@@H](C)CC(C)C)[C@](C)(O)CC)C(=O)N[C@@H](C)C(=O)N/C(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](CN(C)C)C(C)C)=C(C)C)C(C)C)C(C)C)=C(\C)CC)C(C)(C)O)C(C)(C)O)[C@@H](C)CC)C(C)C)=C(\C)CC

Standard InChI:  InChI=1S/C82H143N15O18/c1-32-46(18)60(73(106)83-51(23)67(100)87-57(43(12)13)70(103)89-58(44(14)15)71(104)88-56(42(10)11)69(102)85-53(41(8)9)39-97(30)31)93-77(110)64(80(25,26)113)96-78(111)65(81(27,28)114)95-76(109)63(49(21)35-4)92-72(105)59(45(16)17)90-75(108)62(48(20)34-3)91-68(101)52(24)84-74(107)61(47(19)33-2)94-79(112)66(82(29,115)36-5)86-55(99)38-54(98)50(22)37-40(6)7/h40-41,43-45,49-53,57-59,63-66,113-115H,32-39H2,1-31H3,(H,83,106)(H,84,107)(H,85,102)(H,86,99)(H,87,100)(H,88,104)(H,89,103)(H,90,108)(H,91,101)(H,92,105)(H,93,110)(H,94,112)(H,95,109)(H,96,111)/b60-46+,61-47-,62-48+/t49-,50-,51+,52-,53+,57+,58-,59+,63+,64+,65-,66+,82+/m0/s1

Standard InChI Key:  MTOQBAPIXWPYLG-ABBQKHERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285508

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1627.13

Molecular Weight (Monoisotopic): 1626.0736

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Patel BA, D'Amico TL, Blagg BSJ..  (2020)  Natural products and other inhibitors of F₁F_O ATP synthase.,  207  [PMID:32942072] [10.1016/j.ejmech.2020.112779]

Source

Source(1):

• Scientific Literature